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Computational Chemistry Energy Data by Anonymous kUrawtDu is a document available to read on EtoBox.

This document contains data from computational chemistry calculations investigating the reaction of HNBHe (hydrogen bonded to boron and helium) with additional helium atoms. It includes calculated energies, geometries, and reaction barriers for the reaction at different levels of theory. The highest level of theory, CCSD(T)/apqz, predicts a barrier of 8.858 kcal/mol for the reaction of HNBHe with a single helium atom. A reaction pathway is analyzed with high, intermediate, and low levels of theory, with the

Author

Anonymous kUrawtDu

Language

EN